1-[1-ethenyl-4-(5-methyl-3-methylidenehex-4-enyl)-3,4-dihydroisoquinolin-3-yl]-N-methylethenamine

C22H28N2 — CID 155097178

IUPAC1-[1-ethenyl-4-(5-methyl-3-methylidenehex-4-enyl)-3,4-dihydroisoquinolin-3-yl]-N-methylethenamine
SMILESC=CC1=NC(C(=C)NC)C(CCC(=C)C=C(C)C)c2ccccc21
InChIInChI=1S/C22H28N2/c1-7-21-19-11-9-8-10-18(19)20(22(24-21)17(5)23-6)13-12-16(4)14-15(2)3/h7-11,14,20,22-23H,1,4-5,12-13H2,2-3,6H3
InChIKeyFTSSEPLBHMJTEA-UHFFFAOYSA-N
MW320.48 g/mol
LogP5.16
Rot. Bonds7

About 1-[1-ethenyl-4-(5-methyl-3-methylidenehex-4-enyl)-3,4-dihydroisoquinolin-3-yl]-N-methylethenamine

1-[1-ethenyl-4-(5-methyl-3-methylidenehex-4-enyl)-3,4-dihydroisoquinolin-3-yl]-N-methylethenamine (PubChem CID 155097178) has the molecular formula C22H28N2 and a molecular weight of 320.48 g/mol. Its IUPAC name is 1-[1-ethenyl-4-(5-methyl-3-methylidenehex-4-enyl)-3,4-dihydroisoquinolin-3-yl]-N-methylethenamine.

Molecular Properties

Compound Name1-[1-ethenyl-4-(5-methyl-3-methylidenehex-4-enyl)-3,4-dihydroisoquinolin-3-yl]-N-methylethenamine
PubChem CID155097178
Molecular FormulaC22H28N2
Molecular Weight320.48 g/mol
Exact Mass320.23
IUPAC Name1-[1-ethenyl-4-(5-methyl-3-methylidenehex-4-enyl)-3,4-dihydroisoquinolin-3-yl]-N-methylethenamine
SMILESC=CC1=NC(C(=C)NC)C(CCC(=C)C=C(C)C)c2ccccc21
InChIInChI=1S/C22H28N2/c1-7-21-19-11-9-8-10-18(19)20(22(24-21)17(5)23-6)13-12-16(4)14-15(2)3/h7-11,14,20,22-23H,1,4-5,12-13H2,2-3,6H3
InChIKeyFTSSEPLBHMJTEA-UHFFFAOYSA-N
XLogP5.16
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.48
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-ethenyl-4-(5-methyl-3-methylidenehex-4-enyl)-3,4-dihydroisoquinolin-3-yl]-N-methylethenamine?
The IUPAC name of 1-[1-ethenyl-4-(5-methyl-3-methylidenehex-4-enyl)-3,4-dihydroisoquinolin-3-yl]-N-methylethenamine (CID 155097178) is 1-[1-ethenyl-4-(5-methyl-3-methylidenehex-4-enyl)-3,4-dihydroisoquinolin-3-yl]-N-methylethenamine.
What is the SMILES notation for 1-[1-ethenyl-4-(5-methyl-3-methylidenehex-4-enyl)-3,4-dihydroisoquinolin-3-yl]-N-methylethenamine?
The canonical SMILES for 1-[1-ethenyl-4-(5-methyl-3-methylidenehex-4-enyl)-3,4-dihydroisoquinolin-3-yl]-N-methylethenamine is C=CC1=NC(C(=C)NC)C(CCC(=C)C=C(C)C)c2ccccc21.
What is the InChIKey of 1-[1-ethenyl-4-(5-methyl-3-methylidenehex-4-enyl)-3,4-dihydroisoquinolin-3-yl]-N-methylethenamine?
The InChIKey is FTSSEPLBHMJTEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2/c1-7-21-19-11-9-8-10-18(19)20(22(24-21)17(5)23-6)13-12-16(4)14-15(2)3/h7-11,14,20,22-23H,1,4-5,12-13H2,2-3,6H3.
What are the key properties of 1-[1-ethenyl-4-(5-methyl-3-methylidenehex-4-enyl)-3,4-dihydroisoquinolin-3-yl]-N-methylethenamine?
1-[1-ethenyl-4-(5-methyl-3-methylidenehex-4-enyl)-3,4-dihydroisoquinolin-3-yl]-N-methylethenamine has a molecular weight of 320.48 g/mol, XLogP of 5.16, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-ethenyl-4-(5-methyl-3-methylidenehex-4-enyl)-3,4-dihydroisoquinolin-3-yl]-N-methylethenamine is sourced from PubChem (CID 155097178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).